1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate

C12H17F5NO5S- — CID 155610389

IUPAC1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate
SMILESO=C(CCCN1CCCCC1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H18F5NO5S/c13-11(14,15)10(12(16,17)24(20,21)22)23-9(19)5-4-8-18-6-2-1-3-7-18/h10H,1-8H2,(H,20,21,22)/p-1
InChIKeyOCYHTECZSWUDNW-UHFFFAOYSA-M
MW382.33 g/mol
LogP1.86
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate

1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate (PubChem CID 155610389) has the molecular formula C12H17F5NO5S- and a molecular weight of 382.33 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate
PubChem CID155610389
Molecular FormulaC12H17F5NO5S-
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate
SMILESO=C(CCCN1CCCCC1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H18F5NO5S/c13-11(14,15)10(12(16,17)24(20,21)22)23-9(19)5-4-8-18-6-2-1-3-7-18/h10H,1-8H2,(H,20,21,22)/p-1
InChIKeyOCYHTECZSWUDNW-UHFFFAOYSA-M
XLogP1.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527745
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527746
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
1,1,3,3,3-Pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771824
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771827
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89771829
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771839
3,3,3-Trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129061709
1,1,3,3,3-Pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129070595
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384382
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854907
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854946

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate (CID 155610389) is 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate is O=C(CCCN1CCCCC1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate?
The InChIKey is OCYHTECZSWUDNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18F5NO5S/c13-11(14,15)10(12(16,17)24(20,21)22)23-9(19)5-4-8-18-6-2-1-3-7-18/h10H,1-8H2,(H,20,21,22)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate has a molecular weight of 382.33 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate is sourced from PubChem (CID 155610389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).